FMO DATABASE

FMODB ID: YQL82

Calculation Name: 3A1J-C-Xray307

Preferred Name:

Target Type:

Ligand Name: sucrose

ligand 3-letter code: SUC

PDB ID: 3A1J

Chain ID: C

ChEMBL ID:

UniProt ID: O60921

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	263
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3491131.591339
FMO2-HF: Nuclear repulsion	3384319.425621
FMO2-HF: Total energy	-106812.165717
FMO2-MP2: Total energy	-107113.982082

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(C:13:ASP )

Summations of interaction energy for fragment #1(C:13:ASP )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
21.765	25.2	0.129	-1.311	-2.252	0.001

Interaction energy analysis for fragmet #1(C:13:ASP )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.990 / q_NPA : -1.013

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	C	15	TYR	0	-0.058	-0.025	3.452	-9.707	-6.731	0.131	-1.189	-1.918	0.001
4	C	16	SER	0	0.034	-0.002	4.999	0.039	0.123	-0.001	-0.004	-0.078	0.000
5	C	17	LEU	0	-0.016	-0.007	8.131	-1.302	-1.302	0.000	0.000	0.000	0.000
6	C	18	VAL	0	-0.030	-0.008	4.804	1.593	1.593	0.000	0.000	0.000	0.000
7	C	19	ALA	0	-0.014	-0.016	8.099	-1.231	-1.231	0.000	0.000	0.000	0.000
8	C	20	SER	0	0.002	-0.004	11.002	0.328	0.328	0.000	0.000	0.000	0.000
9	C	21	LEU	0	-0.036	-0.012	13.359	-0.725	-0.725	0.000	0.000	0.000	0.000
10	C	22	ASP	-1	-0.825	-0.896	17.076	16.969	16.969	0.000	0.000	0.000	0.000
11	C	23	ASN	0	-0.004	-0.019	19.523	-0.628	-0.628	0.000	0.000	0.000	0.000
12	C	24	VAL	0	0.070	0.029	19.008	0.062	0.062	0.000	0.000	0.000	0.000
13	C	25	ARG	1	0.839	0.881	20.930	-11.305	-11.305	0.000	0.000	0.000	0.000
14	C	26	ASN	0	-0.092	-0.043	21.659	-0.964	-0.964	0.000	0.000	0.000	0.000
15	C	27	LEU	0	-0.004	-0.005	17.744	0.169	0.169	0.000	0.000	0.000	0.000
16	C	28	SER	0	0.010	-0.013	21.738	-0.540	-0.540	0.000	0.000	0.000	0.000
17	C	29	THR	0	-0.004	-0.001	23.838	-0.488	-0.488	0.000	0.000	0.000	0.000
18	C	30	ILE	0	0.046	0.020	24.642	-0.435	-0.435	0.000	0.000	0.000	0.000
19	C	31	LEU	0	0.027	0.006	20.849	-0.377	-0.377	0.000	0.000	0.000	0.000
20	C	32	LYS	1	0.965	0.982	25.441	-10.834	-10.834	0.000	0.000	0.000	0.000
21	C	33	ALA	0	-0.038	-0.008	28.632	-0.436	-0.436	0.000	0.000	0.000	0.000
22	C	34	ILE	0	0.003	-0.008	25.693	-0.368	-0.368	0.000	0.000	0.000	0.000
23	C	35	HIS	0	-0.035	0.000	28.659	-0.013	-0.013	0.000	0.000	0.000	0.000
24	C	36	PHE	0	-0.005	-0.018	30.031	-0.310	-0.310	0.000	0.000	0.000	0.000
25	C	37	ARG	1	0.880	0.942	30.041	-9.380	-9.380	0.000	0.000	0.000	0.000
26	C	38	GLU	-1	-0.900	-0.948	28.207	10.315	10.315	0.000	0.000	0.000	0.000
27	C	39	HIS	0	-0.016	-0.003	24.908	0.591	0.591	0.000	0.000	0.000	0.000
28	C	40	ALA	0	-0.012	-0.008	23.670	-0.376	-0.376	0.000	0.000	0.000	0.000
29	C	41	THR	0	-0.011	-0.013	22.026	0.408	0.408	0.000	0.000	0.000	0.000
30	C	42	CYS	0	-0.031	-0.002	17.881	-0.237	-0.237	0.000	0.000	0.000	0.000
31	C	43	PHE	0	0.028	0.010	18.842	0.384	0.384	0.000	0.000	0.000	0.000
32	C	44	ALA	0	0.032	0.009	14.321	-0.139	-0.139	0.000	0.000	0.000	0.000
33	C	45	THR	0	0.042	0.024	15.922	0.222	0.222	0.000	0.000	0.000	0.000
34	C	46	LYS	1	0.916	0.955	14.564	-18.477	-18.477	0.000	0.000	0.000	0.000
35	C	47	ASN	0	-0.007	-0.023	15.642	0.385	0.385	0.000	0.000	0.000	0.000
36	C	48	GLY	0	0.030	0.026	17.365	-0.696	-0.696	0.000	0.000	0.000	0.000
37	C	49	ILE	0	-0.029	-0.009	15.478	0.443	0.443	0.000	0.000	0.000	0.000
38	C	50	LYS	1	0.978	1.000	18.718	-12.738	-12.738	0.000	0.000	0.000	0.000
39	C	51	VAL	0	-0.014	0.007	20.717	0.349	0.349	0.000	0.000	0.000	0.000
40	C	52	THR	0	0.017	-0.033	22.965	-0.305	-0.305	0.000	0.000	0.000	0.000
41	C	53	VAL	0	-0.016	0.006	26.101	0.182	0.182	0.000	0.000	0.000	0.000
42	C	54	GLU	-1	-0.756	-0.882	28.691	9.822	9.822	0.000	0.000	0.000	0.000
43	C	55	ASN	0	-0.086	-0.051	31.838	0.028	0.028	0.000	0.000	0.000	0.000
44	C	56	ALA	0	0.039	0.001	34.873	-0.209	-0.209	0.000	0.000	0.000	0.000
45	C	57	LYS	1	0.991	0.974	35.586	-8.363	-8.363	0.000	0.000	0.000	0.000
46	C	58	CYS	0	0.002	0.024	37.308	-0.173	-0.173	0.000	0.000	0.000	0.000
47	C	59	VAL	0	-0.002	-0.003	35.001	-0.060	-0.060	0.000	0.000	0.000	0.000
48	C	60	GLN	0	-0.031	-0.001	30.604	0.153	0.153	0.000	0.000	0.000	0.000
49	C	61	ALA	0	-0.016	0.002	30.812	-0.173	-0.173	0.000	0.000	0.000	0.000
50	C	62	ASN	0	-0.010	0.008	27.252	0.607	0.607	0.000	0.000	0.000	0.000
51	C	63	ALA	0	0.036	0.024	25.302	-0.346	-0.346	0.000	0.000	0.000	0.000
52	C	64	PHE	0	-0.030	-0.020	21.190	0.441	0.441	0.000	0.000	0.000	0.000
53	C	65	ILE	0	0.000	0.002	20.164	-0.452	-0.452	0.000	0.000	0.000	0.000
54	C	66	GLN	0	0.020	-0.002	20.128	0.890	0.890	0.000	0.000	0.000	0.000
55	C	67	ALA	0	0.063	-0.001	16.209	0.115	0.115	0.000	0.000	0.000	0.000
56	C	68	GLY	0	-0.068	-0.031	17.606	0.518	0.518	0.000	0.000	0.000	0.000
57	C	69	ILE	0	-0.049	-0.009	20.040	-0.377	-0.377	0.000	0.000	0.000	0.000
58	C	70	PHE	0	-0.052	-0.034	15.107	-0.125	-0.125	0.000	0.000	0.000	0.000
59	C	71	GLN	0	0.053	0.036	15.849	-0.081	-0.081	0.000	0.000	0.000	0.000
60	C	72	GLU	-1	-0.870	-0.948	7.932	37.825	37.825	0.000	0.000	0.000	0.000
61	C	73	PHE	0	-0.028	-0.020	11.787	-0.596	-0.596	0.000	0.000	0.000	0.000
62	C	74	LYS	1	0.928	0.972	4.307	-56.621	-56.460	-0.001	-0.039	-0.121	0.000
63	C	75	VAL	0	0.021	-0.008	9.264	0.918	0.918	0.000	0.000	0.000	0.000
64	C	76	GLN	0	-0.068	-0.036	3.881	-3.321	-3.107	0.000	-0.079	-0.135	0.000
65	C	77	GLU	-1	-0.876	-0.921	8.983	24.178	24.178	0.000	0.000	0.000	0.000
66	C	78	GLU	-1	-0.966	-0.981	12.588	17.015	17.015	0.000	0.000	0.000	0.000
67	C	79	SER	0	-0.072	-0.043	15.972	-0.733	-0.733	0.000	0.000	0.000	0.000
68	C	80	VAL	0	0.037	0.026	12.427	0.368	0.368	0.000	0.000	0.000	0.000
69	C	81	THR	0	-0.002	-0.016	15.349	-0.769	-0.769	0.000	0.000	0.000	0.000
70	C	82	PHE	0	0.006	0.004	14.208	0.279	0.279	0.000	0.000	0.000	0.000
71	C	83	ARG	1	0.965	1.012	18.478	-11.913	-11.913	0.000	0.000	0.000	0.000
72	C	84	ILE	0	0.031	0.016	17.938	0.513	0.513	0.000	0.000	0.000	0.000
73	C	85	ASN	0	0.075	0.034	21.173	-0.556	-0.556	0.000	0.000	0.000	0.000
74	C	86	LEU	0	0.007	-0.017	23.022	0.353	0.353	0.000	0.000	0.000	0.000
75	C	87	THR	0	0.039	0.017	24.439	0.100	0.100	0.000	0.000	0.000	0.000
76	C	88	VAL	0	0.049	0.038	21.730	0.033	0.033	0.000	0.000	0.000	0.000
77	C	89	LEU	0	-0.018	-0.005	18.597	0.279	0.279	0.000	0.000	0.000	0.000
78	C	90	LEU	0	-0.010	-0.029	21.612	0.304	0.304	0.000	0.000	0.000	0.000
79	C	91	ASP	-1	-0.904	-0.948	24.229	10.754	10.754	0.000	0.000	0.000	0.000
80	C	92	CYS	0	-0.094	-0.055	20.052	0.093	0.093	0.000	0.000	0.000	0.000
81	C	93	LEU	0	-0.035	-0.024	18.453	0.203	0.203	0.000	0.000	0.000	0.000
82	C	94	SER	0	-0.078	-0.027	21.671	-0.166	-0.166	0.000	0.000	0.000	0.000
83	C	95	ILE	0	0.004	0.001	21.937	-0.460	-0.460	0.000	0.000	0.000	0.000
84	C	96	PHE	0	0.007	-0.004	21.097	-0.174	-0.174	0.000	0.000	0.000	0.000
85	C	97	GLY	0	0.031	0.040	26.244	-0.359	-0.359	0.000	0.000	0.000	0.000
86	C	98	SER	0	-0.052	-0.045	28.216	0.298	0.298	0.000	0.000	0.000	0.000
87	C	99	SER	0	-0.065	-0.041	30.544	-0.177	-0.177	0.000	0.000	0.000	0.000
88	C	100	PRO	0	0.016	0.020	28.082	-0.199	-0.199	0.000	0.000	0.000	0.000
89	C	101	MET	0	0.045	0.028	30.710	-0.318	-0.318	0.000	0.000	0.000	0.000
90	C	102	PRO	0	0.006	-0.015	30.906	0.352	0.352	0.000	0.000	0.000	0.000
91	C	103	GLY	0	-0.006	0.003	29.688	-0.155	-0.155	0.000	0.000	0.000	0.000
92	C	104	THR	0	-0.058	-0.023	27.771	0.161	0.161	0.000	0.000	0.000	0.000
93	C	105	LEU	0	-0.032	-0.011	23.513	-0.152	-0.152	0.000	0.000	0.000	0.000
94	C	106	THR	0	0.040	0.030	20.609	-0.067	-0.067	0.000	0.000	0.000	0.000
95	C	107	ALA	0	0.027	0.020	17.377	0.040	0.040	0.000	0.000	0.000	0.000
96	C	108	LEU	0	-0.022	-0.032	14.718	-0.109	-0.109	0.000	0.000	0.000	0.000
97	C	109	ARG	1	0.900	0.973	5.450	-36.603	-36.603	0.000	0.000	0.000	0.000
98	C	110	MET	0	-0.030	-0.015	11.455	-0.897	-0.897	0.000	0.000	0.000	0.000
99	C	111	CYS	0	-0.053	-0.034	6.719	3.678	3.678	0.000	0.000	0.000	0.000
100	C	112	TYR	0	0.033	0.017	8.213	-2.054	-2.054	0.000	0.000	0.000	0.000
101	C	113	GLN	0	0.018	0.005	5.703	2.415	2.415	0.000	0.000	0.000	0.000
102	C	114	GLY	0	0.092	0.055	7.666	1.489	1.489	0.000	0.000	0.000	0.000
103	C	115	TYR	0	-0.028	-0.024	10.653	-0.676	-0.676	0.000	0.000	0.000	0.000
104	C	116	GLY	0	0.027	0.018	13.724	0.263	0.263	0.000	0.000	0.000	0.000
105	C	117	TYR	0	-0.060	-0.018	10.155	0.180	0.180	0.000	0.000	0.000	0.000
106	C	118	PRO	0	-0.042	-0.011	12.137	-0.675	-0.675	0.000	0.000	0.000	0.000
107	C	119	LEU	0	0.022	0.010	12.303	1.501	1.501	0.000	0.000	0.000	0.000
108	C	120	MET	0	-0.049	-0.022	10.146	-1.521	-1.521	0.000	0.000	0.000	0.000
109	C	121	LEU	0	-0.018	-0.015	12.123	0.619	0.619	0.000	0.000	0.000	0.000
110	C	122	PHE	0	0.013	0.001	9.176	-0.270	-0.270	0.000	0.000	0.000	0.000
111	C	123	LEU	0	0.033	0.005	14.344	0.324	0.324	0.000	0.000	0.000	0.000
112	C	124	GLU	-1	-0.941	-0.973	17.612	14.904	14.904	0.000	0.000	0.000	0.000
113	C	125	GLU	-1	-0.861	-0.939	19.721	11.417	11.417	0.000	0.000	0.000	0.000
114	C	126	GLY	0	-0.016	0.006	23.341	-0.278	-0.278	0.000	0.000	0.000	0.000
115	C	127	GLY	0	-0.002	0.008	21.984	-0.362	-0.362	0.000	0.000	0.000	0.000
116	C	128	VAL	0	-0.059	-0.019	22.017	0.268	0.268	0.000	0.000	0.000	0.000
117	C	129	VAL	0	0.009	-0.003	16.480	0.435	0.435	0.000	0.000	0.000	0.000
118	C	130	THR	0	-0.023	-0.008	18.995	-0.528	-0.528	0.000	0.000	0.000	0.000
119	C	131	VAL	0	-0.035	-0.018	14.358	0.919	0.919	0.000	0.000	0.000	0.000
120	C	132	CYS	0	-0.017	0.001	15.831	-0.950	-0.950	0.000	0.000	0.000	0.000
121	C	133	LYS	1	0.959	0.976	14.634	-14.806	-14.806	0.000	0.000	0.000	0.000
122	C	134	ILE	0	0.014	0.005	16.062	-0.983	-0.983	0.000	0.000	0.000	0.000
123	C	135	ASN	0	-0.009	-0.010	16.710	1.054	1.054	0.000	0.000	0.000	0.000
124	C	136	THR	0	-0.019	-0.018	15.400	-0.630	-0.630	0.000	0.000	0.000	0.000
125	C	137	GLN	0	-0.043	-0.034	18.339	-0.430	-0.430	0.000	0.000	0.000	0.000
126	C	138	GLU	-1	-0.858	-0.923	20.368	14.063	14.063	0.000	0.000	0.000	0.000
127	C	139	PRO	0	-0.080	-0.035	20.541	-0.430	-0.430	0.000	0.000	0.000	0.000
128	C	140	GLU	-1	-0.890	-0.952	23.365	10.134	10.134	0.000	0.000	0.000	0.000
129	C	141	GLU	-1	-0.997	-1.001	26.959	9.687	9.687	0.000	0.000	0.000	0.000
130	C	142	THR	0	-0.094	-0.030	26.664	0.042	0.042	0.000	0.000	0.000	0.000
131	C	143	LEU	0	-0.051	-0.021	29.056	-0.175	-0.175	0.000	0.000	0.000	0.000
132	C	144	ASP	-1	-0.895	-0.948	31.139	10.036	10.036	0.000	0.000	0.000	0.000
133	C	145	PHE	0	-0.057	-0.034	33.154	-0.381	-0.381	0.000	0.000	0.000	0.000
134	C	146	ASP	-1	-0.833	-0.922	34.031	9.287	9.287	0.000	0.000	0.000	0.000
135	C	147	PHE	0	-0.054	-0.015	35.860	-0.319	-0.319	0.000	0.000	0.000	0.000
136	C	148	CYS	0	0.026	0.033	37.172	0.151	0.151	0.000	0.000	0.000	0.000
137	C	149	SER	0	-0.054	-0.033	38.335	-0.215	-0.215	0.000	0.000	0.000	0.000
138	C	150	THR	0	0.001	-0.017	40.150	-0.151	-0.151	0.000	0.000	0.000	0.000
139	C	151	ASN	0	-0.011	-0.014	40.828	0.026	0.026	0.000	0.000	0.000	0.000
140	C	152	VAL	0	-0.057	-0.029	41.080	-0.088	-0.088	0.000	0.000	0.000	0.000
141	C	153	ILE	0	-0.006	0.021	44.035	-0.088	-0.088	0.000	0.000	0.000	0.000
142	C	154	ASN	0	0.000	0.001	46.718	-0.160	-0.160	0.000	0.000	0.000	0.000
143	C	155	LYS	1	0.953	0.972	40.303	-7.637	-7.637	0.000	0.000	0.000	0.000
144	C	156	ILE	0	-0.016	0.001	44.077	-0.143	-0.143	0.000	0.000	0.000	0.000
145	C	157	ILE	0	-0.063	-0.032	40.149	0.247	0.247	0.000	0.000	0.000	0.000
146	C	158	LEU	0	0.007	0.010	42.530	-0.161	-0.161	0.000	0.000	0.000	0.000
147	C	159	GLN	0	0.014	0.019	41.926	0.170	0.170	0.000	0.000	0.000	0.000
148	C	160	SER	0	-0.017	-0.025	38.359	-0.170	-0.170	0.000	0.000	0.000	0.000
149	C	161	GLU	-1	-0.856	-0.940	39.482	7.919	7.919	0.000	0.000	0.000	0.000
150	C	162	GLY	0	0.000	0.009	42.637	-0.069	-0.069	0.000	0.000	0.000	0.000
151	C	163	LEU	0	-0.020	-0.013	43.534	-0.151	-0.151	0.000	0.000	0.000	0.000
152	C	164	ARG	1	0.857	0.941	38.255	-8.101	-8.101	0.000	0.000	0.000	0.000
153	C	165	GLU	-1	-0.897	-0.943	43.845	6.490	6.490	0.000	0.000	0.000	0.000
154	C	166	ALA	0	0.037	0.006	47.082	-0.052	-0.052	0.000	0.000	0.000	0.000
155	C	167	PHE	0	-0.039	-0.036	43.090	-0.049	-0.049	0.000	0.000	0.000	0.000
156	C	168	SER	0	-0.085	-0.029	44.688	0.038	0.038	0.000	0.000	0.000	0.000
157	C	169	GLU	-1	-0.923	-0.955	45.946	6.223	6.223	0.000	0.000	0.000	0.000
158	C	170	LEU	0	-0.083	-0.027	46.412	-0.154	-0.154	0.000	0.000	0.000	0.000
159	C	171	ASP	-1	-0.799	-0.918	49.281	5.942	5.942	0.000	0.000	0.000	0.000
160	C	172	MET	0	-0.068	-0.045	45.337	0.091	0.091	0.000	0.000	0.000	0.000
161	C	173	THR	0	-0.040	0.015	49.460	0.001	0.001	0.000	0.000	0.000	0.000
162	C	174	SER	0	-0.060	-0.036	52.162	-0.081	-0.081	0.000	0.000	0.000	0.000
163	C	175	GLU	-1	-0.906	-0.939	50.080	6.386	6.386	0.000	0.000	0.000	0.000
164	C	176	VAL	0	-0.041	-0.019	48.992	0.144	0.144	0.000	0.000	0.000	0.000
165	C	177	LEU	0	0.002	0.007	46.005	-0.086	-0.086	0.000	0.000	0.000	0.000
166	C	178	GLN	0	-0.030	-0.021	49.129	0.032	0.032	0.000	0.000	0.000	0.000
167	C	179	ILE	0	0.020	0.009	45.658	-0.039	-0.039	0.000	0.000	0.000	0.000
168	C	180	THR	0	-0.022	-0.011	50.071	-0.076	-0.076	0.000	0.000	0.000	0.000
169	C	181	MET	0	-0.012	-0.003	45.996	0.066	0.066	0.000	0.000	0.000	0.000
170	C	182	SER	0	0.033	0.014	51.542	-0.047	-0.047	0.000	0.000	0.000	0.000
171	C	183	PRO	0	-0.022	0.005	54.449	0.045	0.045	0.000	0.000	0.000	0.000
172	C	184	ASP	-1	-0.896	-0.950	55.963	5.313	5.313	0.000	0.000	0.000	0.000
173	C	185	LYS	1	0.875	0.956	57.406	-5.042	-5.042	0.000	0.000	0.000	0.000
174	C	186	PRO	0	-0.011	-0.027	56.335	-0.081	-0.081	0.000	0.000	0.000	0.000
175	C	187	TYR	0	0.001	0.010	53.644	0.001	0.001	0.000	0.000	0.000	0.000
176	C	188	PHE	0	0.044	0.012	46.365	0.091	0.091	0.000	0.000	0.000	0.000
177	C	189	ARG	1	0.788	0.862	51.868	-5.634	-5.634	0.000	0.000	0.000	0.000
178	C	190	LEU	0	0.006	0.024	47.467	0.053	0.053	0.000	0.000	0.000	0.000
179	C	191	SER	0	-0.031	-0.027	51.155	-0.166	-0.166	0.000	0.000	0.000	0.000
180	C	192	THR	0	0.036	0.038	51.078	0.077	0.077	0.000	0.000	0.000	0.000
181	C	193	PHE	0	-0.034	-0.063	53.653	-0.134	-0.134	0.000	0.000	0.000	0.000
182	C	194	GLY	0	0.081	0.047	55.855	0.025	0.025	0.000	0.000	0.000	0.000
183	C	195	ASN	0	-0.020	-0.031	56.424	-0.106	-0.106	0.000	0.000	0.000	0.000
184	C	196	ALA	0	-0.043	-0.005	59.092	-0.022	-0.022	0.000	0.000	0.000	0.000
185	C	197	GLY	0	0.042	0.018	59.765	-0.059	-0.059	0.000	0.000	0.000	0.000
186	C	198	SER	0	-0.071	-0.015	58.519	0.079	0.079	0.000	0.000	0.000	0.000
187	C	199	SER	0	0.021	0.008	55.667	-0.070	-0.070	0.000	0.000	0.000	0.000
188	C	200	HIS	1	0.864	0.903	55.367	-5.461	-5.461	0.000	0.000	0.000	0.000
189	C	201	LEU	0	0.043	0.051	49.746	-0.047	-0.047	0.000	0.000	0.000	0.000
190	C	202	ASP	-1	-0.780	-0.871	53.117	5.703	5.703	0.000	0.000	0.000	0.000
191	C	203	TYR	0	0.033	0.014	48.943	0.013	0.013	0.000	0.000	0.000	0.000
192	C	204	PRO	0	-0.026	-0.024	52.816	0.010	0.010	0.000	0.000	0.000	0.000
193	C	205	LYS	1	1.012	0.976	52.507	-5.693	-5.693	0.000	0.000	0.000	0.000
194	C	206	ASP	-1	-0.981	-0.992	52.665	5.766	5.766	0.000	0.000	0.000	0.000
195	C	207	SER	0	-0.005	0.008	51.390	-0.011	-0.011	0.000	0.000	0.000	0.000
196	C	208	ASP	-1	-0.857	-0.921	50.555	6.213	6.213	0.000	0.000	0.000	0.000
197	C	209	LEU	0	-0.038	-0.024	47.425	0.140	0.140	0.000	0.000	0.000	0.000
198	C	210	MET	0	-0.063	-0.024	46.432	0.244	0.244	0.000	0.000	0.000	0.000
199	C	211	GLU	-1	-0.843	-0.923	42.502	7.504	7.504	0.000	0.000	0.000	0.000
200	C	212	ALA	0	-0.049	-0.030	44.187	0.014	0.014	0.000	0.000	0.000	0.000
201	C	213	PHE	0	0.006	-0.008	46.167	0.025	0.025	0.000	0.000	0.000	0.000
202	C	214	HIS	0	-0.026	-0.021	46.335	-0.107	-0.107	0.000	0.000	0.000	0.000
203	C	215	CYS	0	0.011	0.016	48.267	0.131	0.131	0.000	0.000	0.000	0.000
204	C	216	ASN	0	-0.006	-0.001	49.976	-0.212	-0.212	0.000	0.000	0.000	0.000
205	C	217	GLN	0	0.046	0.004	52.705	-0.034	-0.034	0.000	0.000	0.000	0.000
206	C	218	THR	0	0.012	0.010	53.309	0.096	0.096	0.000	0.000	0.000	0.000
207	C	219	GLN	0	0.003	0.015	49.543	-0.143	-0.143	0.000	0.000	0.000	0.000
208	C	220	VAL	0	-0.030	-0.032	52.664	0.003	0.003	0.000	0.000	0.000	0.000
209	C	221	ASN	0	0.013	0.020	48.321	0.000	0.000	0.000	0.000	0.000	0.000
210	C	222	ARG	1	0.963	0.981	49.929	-5.920	-5.920	0.000	0.000	0.000	0.000
211	C	223	TYR	0	0.028	0.017	44.289	0.061	0.061	0.000	0.000	0.000	0.000
212	C	224	LYS	1	1.004	1.008	45.076	-6.733	-6.733	0.000	0.000	0.000	0.000
213	C	225	ILE	0	0.051	0.021	44.481	0.220	0.220	0.000	0.000	0.000	0.000
214	C	226	SER	0	-0.032	-0.018	43.402	0.169	0.169	0.000	0.000	0.000	0.000
215	C	227	LEU	0	-0.021	-0.011	40.205	0.226	0.226	0.000	0.000	0.000	0.000
216	C	228	LEU	0	0.053	0.013	39.442	0.243	0.243	0.000	0.000	0.000	0.000
217	C	229	LYS	1	0.966	1.002	40.367	-7.146	-7.146	0.000	0.000	0.000	0.000
218	C	230	PRO	0	-0.031	-0.027	35.608	0.038	0.038	0.000	0.000	0.000	0.000
219	C	231	SER	0	-0.023	0.003	36.065	0.227	0.227	0.000	0.000	0.000	0.000
220	C	232	THR	0	0.033	0.013	37.320	0.005	0.005	0.000	0.000	0.000	0.000
221	C	233	LYS	1	0.875	0.944	33.218	-8.919	-8.919	0.000	0.000	0.000	0.000
222	C	234	ALA	0	0.052	0.015	33.074	0.101	0.101	0.000	0.000	0.000	0.000
223	C	235	LEU	0	0.006	0.017	34.104	0.072	0.072	0.000	0.000	0.000	0.000
224	C	236	VAL	0	-0.028	-0.017	36.455	-0.050	-0.050	0.000	0.000	0.000	0.000
225	C	237	LEU	0	-0.013	-0.008	30.759	-0.002	-0.002	0.000	0.000	0.000	0.000
226	C	238	SER	0	-0.076	-0.007	34.071	0.074	0.074	0.000	0.000	0.000	0.000
227	C	239	CYS	0	-0.015	-0.017	35.224	-0.138	-0.138	0.000	0.000	0.000	0.000
228	C	240	LYS	1	0.877	0.935	37.011	-8.354	-8.354	0.000	0.000	0.000	0.000
229	C	241	VAL	0	0.060	0.034	37.102	0.265	0.265	0.000	0.000	0.000	0.000
230	C	242	SER	0	-0.070	-0.024	38.069	-0.264	-0.264	0.000	0.000	0.000	0.000
231	C	243	ILE	0	0.027	-0.006	39.475	0.145	0.145	0.000	0.000	0.000	0.000
232	C	244	ARG	1	0.913	0.953	36.296	-8.596	-8.596	0.000	0.000	0.000	0.000
233	C	245	THR	0	0.055	0.028	41.991	0.052	0.052	0.000	0.000	0.000	0.000
234	C	246	ASP	-1	-0.748	-0.866	41.890	7.470	7.470	0.000	0.000	0.000	0.000
235	C	247	ASN	0	0.007	-0.024	44.601	-0.063	-0.063	0.000	0.000	0.000	0.000
236	C	248	ARG	1	0.785	0.892	38.989	-7.973	-7.973	0.000	0.000	0.000	0.000
237	C	249	GLY	0	0.091	0.059	45.926	-0.074	-0.074	0.000	0.000	0.000	0.000
238	C	250	PHE	0	-0.033	-0.015	39.877	0.042	0.042	0.000	0.000	0.000	0.000
239	C	251	LEU	0	-0.030	-0.008	41.007	-0.056	-0.056	0.000	0.000	0.000	0.000
240	C	252	SER	0	-0.026	-0.008	36.651	0.234	0.234	0.000	0.000	0.000	0.000
241	C	253	LEU	0	-0.011	-0.010	37.253	-0.174	-0.174	0.000	0.000	0.000	0.000
242	C	254	GLN	0	-0.067	-0.031	33.991	0.013	0.013	0.000	0.000	0.000	0.000
243	C	255	TYR	0	0.036	0.002	33.332	-0.261	-0.261	0.000	0.000	0.000	0.000
244	C	256	MET	0	-0.018	0.000	32.446	0.329	0.329	0.000	0.000	0.000	0.000
245	C	257	ILE	0	0.016	-0.013	29.794	-0.290	-0.290	0.000	0.000	0.000	0.000
246	C	258	ARG	1	0.939	0.983	29.994	-8.970	-8.970	0.000	0.000	0.000	0.000
247	C	259	ASN	0	0.010	0.024	24.938	-0.403	-0.403	0.000	0.000	0.000	0.000
248	C	260	GLU	-1	-0.743	-0.849	27.614	10.716	10.716	0.000	0.000	0.000	0.000
249	C	261	ASP	-1	-0.875	-0.918	24.589	12.435	12.435	0.000	0.000	0.000	0.000
250	C	262	GLY	0	-0.046	-0.030	27.873	0.031	0.031	0.000	0.000	0.000	0.000
251	C	263	GLN	0	0.005	0.001	22.879	-0.008	-0.008	0.000	0.000	0.000	0.000
252	C	264	ILE	0	-0.031	-0.015	27.856	-0.272	-0.272	0.000	0.000	0.000	0.000
253	C	265	CYS	0	0.008	0.017	24.889	0.534	0.534	0.000	0.000	0.000	0.000
254	C	266	PHE	0	0.017	0.003	27.631	-0.498	-0.498	0.000	0.000	0.000	0.000
255	C	267	VAL	0	-0.012	0.000	28.144	0.367	0.367	0.000	0.000	0.000	0.000
256	C	268	GLU	-1	-0.896	-0.943	30.350	9.670	9.670	0.000	0.000	0.000	0.000
257	C	269	TYR	0	-0.006	-0.020	32.096	0.139	0.139	0.000	0.000	0.000	0.000
258	C	270	TYR	0	-0.002	0.013	32.180	-0.343	-0.343	0.000	0.000	0.000	0.000
259	C	271	CYS	0	-0.044	-0.035	36.678	0.071	0.071	0.000	0.000	0.000	0.000
260	C	272	CYS	0	0.001	0.015	39.620	-0.056	-0.056	0.000	0.000	0.000	0.000
261	C	273	PRO	0	-0.006	-0.013	42.043	0.005	0.005	0.000	0.000	0.000	0.000
262	C	274	ASP	-1	-0.934	-0.980	45.713	6.488	6.488	0.000	0.000	0.000	0.000
263	C	275	GLU	-2	-1.918	-1.945	48.126	12.543	12.543	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:13:ASP )